[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone

C23H27N5O5 — CID 19333707

IUPAC[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3CCN(Cc4cn(C)nc4C)CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O5/c1-16-4-6-21(20(12-16)28(30)31)32-15-19-5-7-22(33-19)23(29)27-10-8-26(9-11-27)14-18-13-25(3)24-17(18)2/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyAKMKMFILBIOGTI-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.08
Rot. Bonds7

About [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone

[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19333707) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID19333707
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3CCN(Cc4cn(C)nc4C)CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O5/c1-16-4-6-21(20(12-16)28(30)31)32-15-19-5-7-22(33-19)23(29)27-10-8-26(9-11-27)14-18-13-25(3)24-17(18)2/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyAKMKMFILBIOGTI-UHFFFAOYSA-N
XLogP3.08
TPSA106.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-chloro-2-methylphenoxy)methyl]furan-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333770
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19333769
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333950
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 19297067
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572409
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19452093
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 19461255

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone (CID 19333707) is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone is Cc1ccc(OCc2ccc(C(=O)N3CCN(Cc4cn(C)nc4C)CC3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is AKMKMFILBIOGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-16-4-6-21(20(12-16)28(30)31)32-15-19-5-7-22(33-19)23(29)27-10-8-26(9-11-27)14-18-13-25(3)24-17(18)2/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 453.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19333707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).